@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442268 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.9557 -17.8604 -0.0919 Cl 1 noname -0.0607 2 C1 12.8237 -16.6354 0.2490 C.2 1 noname 0.0542 3 C2 12.9007 -16.0164 1.5200 C.2 1 noname 0.0560 4 C3 11.8297 -16.2254 -0.6898 C.2 1 noname 0.0302 5 F1 13.7875 -16.3573 2.4200 F 1 noname -0.1575 6 C4 12.0096 -14.9904 1.8620 C.2 1 noname 0.0108 7 C5 10.9577 -15.1594 -0.3268 C.2 1 noname 0.0006 8 C6 11.7047 -16.8763 -2.0327 C.3 1 noname 0.0348 9 C7 11.0476 -14.5624 0.9431 C.2 1 noname -0.0095 10 Cl2 9.7887 -14.4894 -1.3616 Cl 1 noname -0.0816 11 S1 11.6776 -18.6821 -1.9497 S.3 1 noname -0.1008 12 C8 12.8235 -16.4322 -2.9926 C.3 1 noname -0.0487 13 C9 10.3176 -19.2590 -1.0347 C.2 1 noname -0.0049 14 C10 10.3545 -20.5599 -0.5176 C.2 1 noname 0.0423 15 C11 9.1656 -18.4850 -0.8096 C.2 1 noname -0.0121 16 N1 9.2965 -21.0338 0.1743 N.2 1 noname -0.2602 17 N2 11.4264 -21.3438 -0.6916 N.3 1 noname -0.1131 18 C12 8.0456 -18.9759 -0.0846 C.2 1 noname -0.0369 19 C13 8.1786 -20.3038 0.3963 C.2 1 noname 0.0047 20 C14 6.8536 -18.1909 0.1413 C.2 1 noname -0.0230 21 C15 5.7287 -18.7088 0.8333 C.2 1 noname -0.0317 22 C16 6.7356 -16.8519 -0.3095 C.2 1 noname -0.0317 23 C17 4.5627 -17.9528 1.0383 C.2 1 noname -0.0129 24 C18 5.5716 -16.0929 -0.1035 C.2 1 noname -0.0129 25 C19 4.4427 -16.6358 0.5494 C.2 1 noname -0.0100 26 C20 3.2757 -15.8408 0.7515 C.2 1 noname 0.0153 27 O1 3.4096 -14.5988 0.6395 O.2 1 noname -0.2949 28 N3 2.0087 -16.2847 1.0655 N.3 1 noname -0.0661 29 C21 1.0447 -15.3957 1.6535 C.3 1 noname 0.0203 30 C22 1.5026 -17.5956 0.7615 C.3 1 noname 0.0203 31 C23 -0.1902 -15.2697 0.7486 C.3 1 noname 0.0295 32 C24 0.2387 -17.4916 -0.1112 C.3 1 noname 0.0295 33 N4 -0.6702 -16.5745 0.4716 N.3 1 noname 0.0110 34 S2 -2.2442 -17.0284 0.8697 S 1 noname -0.0613 35 O2 -2.7282 -16.1494 2.1037 O.2 1 noname -0.1932 36 O3 -2.3932 -18.6093 0.7857 O.2 1 noname -0.1932 37 C25 -3.2012 -16.4134 -0.5231 C.3 1 noname 0.0604 38 H1 12.0656 -14.5444 2.7790 H 1 noname 0.0654 39 H2 10.7736 -16.6022 -2.5226 H 1 noname 0.0468 40 H3 10.4196 -13.8014 1.2091 H 1 noname 0.0639 41 H4 12.8534 -15.3432 -3.0515 H 1 noname 0.0245 42 H5 13.7934 -16.8021 -2.6636 H 1 noname 0.0245 43 H6 12.6174 -16.8321 -3.9855 H 1 noname 0.0245 44 H7 9.1556 -17.5490 -1.2046 H 1 noname 0.0642 45 H8 11.4334 -22.2397 -0.3225 H 1 noname 0.1258 46 H9 12.1953 -21.0128 -1.1815 H 1 noname 0.1258 47 H10 7.4355 -20.7527 0.9283 H 1 noname 0.0846 48 H11 5.7316 -19.6537 1.2113 H 1 noname 0.0629 49 H12 7.5015 -16.3949 -0.8015 H 1 noname 0.0629 50 H13 3.8097 -18.3727 1.5833 H 1 noname 0.0630 51 H14 5.5476 -15.1339 -0.4534 H 1 noname 0.0630 52 H15 0.7307 -15.8116 2.6125 H 1 noname 0.0449 53 H16 1.4436 -14.3967 1.8396 H 1 noname 0.0449 54 H17 1.2536 -18.1105 1.6915 H 1 noname 0.0449 55 H18 2.2025 -18.2015 0.1926 H 1 noname 0.0449 56 H19 0.0906 -14.7776 -0.1822 H 1 noname 0.0458 57 H20 -0.9552 -14.6747 1.2496 H 1 noname 0.0458 58 H21 -0.2143 -18.4764 -0.2122 H 1 noname 0.0458 59 H22 0.5186 -17.1295 -1.1021 H 1 noname 0.0458 60 H23 -2.8602 -16.8984 -1.4370 H 1 noname 0.0440 61 H24 -4.2552 -16.6374 -0.3621 H 1 noname 0.0440 62 H25 -3.0652 -15.3354 -0.6080 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 6 9 2 9 6 38 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 39 1 15 9 40 1 16 11 13 1 17 12 41 1 18 12 42 1 19 12 43 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 44 1 26 16 19 2 27 17 45 1 28 17 46 1 29 18 20 1 30 18 19 1 31 19 47 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 48 1 36 22 24 2 37 22 49 1 38 23 25 2 39 23 50 1 40 24 25 1 41 24 51 1 42 25 26 1 43 26 27 2 44 26 28 1 45 28 29 1 46 28 30 1 47 29 31 1 48 29 52 1 49 29 53 1 50 30 32 1 51 30 54 1 52 30 55 1 53 31 33 1 54 31 56 1 55 31 57 1 56 32 33 1 57 32 58 1 58 32 59 1 59 33 34 1 60 34 35 2 61 34 36 2 62 34 37 1 63 37 60 1 64 37 61 1 65 37 62 1 @SUBSTRUCTURE 1 noname 1